[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H28N2O5 — CID 166336141

IUPAC[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1cc(C(=O)N2CCc3cc(O)c(OC)cc3C2C)ccc1OCc1ccncc1
InChIInChI=1S/C26H28N2O5/c1-4-32-25-14-20(5-6-23(25)33-16-18-7-10-27-11-8-18)26(30)28-12-9-19-13-22(29)24(31-3)15-21(19)17(28)2/h5-8,10-11,13-15,17,29H,4,9,12,16H2,1-3H3
InChIKeyLGLSRIIGMFAVKE-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.53
Rot. Bonds7

About [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 166336141) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID166336141
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1cc(C(=O)N2CCc3cc(O)c(OC)cc3C2C)ccc1OCc1ccncc1
InChIInChI=1S/C26H28N2O5/c1-4-32-25-14-20(5-6-23(25)33-16-18-7-10-27-11-8-18)26(30)28-12-9-19-13-22(29)24(31-3)15-21(19)17(28)2/h5-8,10-11,13-15,17,29H,4,9,12,16H2,1-3H3
InChIKeyLGLSRIIGMFAVKE-UHFFFAOYSA-N
XLogP4.53
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 166336141) is [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCOc1cc(C(=O)N2CCc3cc(O)c(OC)cc3C2C)ccc1OCc1ccncc1.
What is the InChIKey of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is LGLSRIIGMFAVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-4-32-25-14-20(5-6-23(25)33-16-18-7-10-27-11-8-18)26(30)28-12-9-19-13-22(29)24(31-3)15-21(19)17(28)2/h5-8,10-11,13-15,17,29H,4,9,12,16H2,1-3H3.
What are the key properties of [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 448.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 166336141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).